(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C21H23N2O4S- — CID 2282514

IUPAC(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-,18+/m0/s1
InChIKeyFCZDJBFXGSPBAZ-ZWKOTPCHSA-M
MW399.49 g/mol
LogP1.02
Rot. Bonds10

About (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 2282514) has the molecular formula C21H23N2O4S- and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID2282514
Molecular FormulaC21H23N2O4S-
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-,18+/m0/s1
InChIKeyFCZDJBFXGSPBAZ-ZWKOTPCHSA-M
XLogP1.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 2282514) is (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FCZDJBFXGSPBAZ-ZWKOTPCHSA-M. The full InChI is InChI=1S/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 399.49 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2282514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).